ACCESSION: MSBNK-Chubu_Univ-UT000325
RECORD_TITLE: LipoxinA4; LC-ESI-QIT; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.10.19, modified 2011.08.03)
AUTHORS: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA

CH$NAME: Lipoxin A4
CH$NAME: LXA4
CH$NAME: 5S,6R,15S-trihydroxy-7E,9E,11Z,13E-eicosatetraenoic acid
CH$NAME: (5S,6R,7E,9E,11Z,13E,15S)-5,6,15-Trihydroxy-7,9,11,13-icosatetraenoic acid
CH$COMPOUND_CLASS: Natural Product; Lipid; Eicosanoid
CH$FORMULA: C₂₀H₃₂O₅
CH$EXACT_MASS: 352.22498
CH$SMILES: CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)O)O
CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1
CH$LINK: CAS 89663-86-5
CH$LINK: CAYMAN 90410
CH$LINK: INCHIKEY IXAQOQZEOGMIQS-SSQFXEBMSA-N
CH$LINK: LIPIDBANK DFA8153
CH$LINK: NIKKAJI J138.388D
CH$LINK: PUBCHEM CID:5280914

AC$INSTRUMENT: 4000Q TRAP, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QIT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: IGNORE rel.val. < 0.5
MS$DATA_PROCESSING: WHOLE Analyst 1.4.2

PK$SPLASH: splash10-0uxr-0389000000-1f408b7165b3d3c57439
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  98.960 16666.7 2
  99.120 16666.7 2
  113.200 20833.3 2
  114.640 20833.3 2
  115.040 1083333.3 125
  115.440 25000.0 3
  117.040 16666.7 2
  120.880 25000.0 3
  121.200 12500.0 1
  132.720 20833.3 2
  133.040 133333.3 15
  133.360 16666.7 2
  135.195 329166.7 38
  135.440 25000.0 3
  135.600 12500.0 1
  137.200 12500.0 1
  138.960 16666.7 2
  139.120 12500.0 1
  139.280 29166.7 3
  143.120 45833.3 5
  144.000 62500.0 7
  145.200 8333.3 1
  151.120 25000.0 3
  155.120 16666.7 2
  159.120 62500.0 7
  161.187 58333.3 7
  163.120 12500.0 1
  163.280 8333.3 1
  164.960 33333.3 4
  165.120 41666.7 5
  167.040 16666.7 2
  169.080 16666.7 2
  169.280 8333.3 1
  173.215 45833.3 5
  175.120 145833.3 17
  179.120 37500.0 4
  179.400 8333.3 1
  181.200 8333.3 1
  183.120 8333.3 1
  187.253 41666.7 5
  189.194 512500.0 59
  189.440 87500.0 10
  189.920 16666.7 2
  190.080 16666.7 2
  190.400 8333.3 1
  191.040 95833.3 11
  191.560 12500.0 1
  192.700 12500.0 1
  193.171 175000.0 20
  194.000 12500.0 1
  195.360 8333.3 1
  199.160 279166.7 32
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  201.280 12500.0 1
  205.180 29166.7 3
  206.960 25000.0 3
  207.200 87500.0 10
  207.440 20833.3 2
  215.040 83333.3 10
  215.280 50000.0 6
  215.440 16666.7 2
  217.199 3595833.3 415
  217.890 116666.7 13
  218.160 20833.3 2
  218.530 37500.0 4
  218.800 25000.0 3
  219.144 362500.0 42
  233.158 370833.3 43
  235.193 2445833.3 283
  235.880 25000.0 3
  236.240 29166.7 3
  236.960 8333.3 1
  237.220 12500.0 1
  239.360 8333.3 1
  243.280 25000.0 3
  251.190 362500.0 42
  253.120 70833.3 8
  253.333 16666.7 2
  261.120 20833.3 2
  264.240 8333.3 1
  265.520 8333.3 1
  266.080 8333.3 1
  271.234 766666.7 89
  271.680 16666.7 2
  272.000 12500.0 1
  279.200 20833.3 2
  289.236 862500.0 100
  290.240 20833.3 2
  291.200 8333.3 1
  307.278 633333.3 73
  315.255 529166.7 61
  316.400 12500.0 1
  332.720 8333.3 1
  333.224 670833.3 78
  351.126 8645833.3 999
  351.740 12500.0 1
//